期刊
ACS MEDICINAL CHEMISTRY LETTERS
卷 1, 期 4, 页码 145-149出版社
AMER CHEMICAL SOC
DOI: 10.1021/ml100068u
关键词
Urease inhibitors; high-throughput screening; in vitro screening; computational docking; binding free energy calculations
资金
- HEC, Islamabad, Pakistan [20-946/RD/07/607]
Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据